Category: 123-39-7

Sedov, Igor published the artcileThe Gibbs free energy of cavity formation in a diverse set of solvents, HPLC of Formula: 123-39-7, the main research area is Gibbs energy cavity diverse set solvent.

The concept of the formation of a solute-sized cavity in a solvent is widely used in the theories of solvation processes; however, most of the studies of cavity formation using atomistic simulations were limited to water and hydrocarbon models. We calculated the Gibbs free energy of cavity formation ΔcavG for a structurally diverse set of 23 common organic solvents. For the calculation, mol. dynamics simulations of solvent boxes were conducted, and the Widom particle insertion method was applied. The results obtained with two different force fields for the same solvent were in good agreement with each other in most cases. The obtained cavity size dependences of ΔcavG allowed ranking the solvents by the free energy cost of creation of a cavity with a certain size. Surprisingly, this cost was somewhat higher in glycerol, formamide, and ethylene glycol than in water. In general, higher values of ΔcavG are observed for the solvents with a branched network of intermol. hydrogen bonds and strongly polar aprotic solvents. The numerical results can be used to improve the accuracy of the calculation of the cavity term in non-aqueous continuum solvation models. (c) 2020 American Institute of Physics.

Journal of Chemical Physics published new progress about Free energy (of cavitation). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, HPLC of Formula: 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Ren, Siru published the artcileUse of Gamithromycin as a Chiral Selector in Capillary Electrophoresis, Product Details of C2H5NO, the main research area is gamithromycin chiral selector capillary electrophoresis; Antibiotics; Capillary electrophoresis; Chiral selector; Enantioseparation; Gamithromycin; Non-aqueous.

In this short communication, the authors report the use of a second-generation macrolide antibiotic, gamithromycin (Gam), as a novel chiral selector for enantioseparation in capillary electrophoresis (CE). A preliminary anal. of the experiment results shows that Gam is especially suitable for the separation of chiral primary amines. Factors influencing enantioseparations were systematically studied including the composition of the background electrolyte (BGE), concentration of Gam, the type and proportion of organic solvents, applied voltage, etc. In particular, N-Methylformamide (NMF) was successfully used as a non-aqueous solvent for Gam, and is extremely effective for the separation of primaquine (PMQ) and 1-aminoindan (AMI) when used alone or mixed with other commonly used non-aqueous solvents (e.g. methanol). To the authors’ knowledge this was also the first application of NMF as a non-aqueous solvent for antibiotic chiral selectors in CE. The best separations were obtained with 100 mM Tris, 125 mM H3BO3 and 80 mM Gam in methanol/NMF (25:75) solvent for PMQ and AMI, or 80-100 mM Gam in methanol for the other model analytes. Among the analytes, the resolution (Rs) of amlodipine (AML) reached up to 15.65, which is to the authors’ knowledge the highest value ever reported in CE studies for this compound (except for using molecularly imprinted polymers technique).

Journal of Chromatography A published new progress about Capillary electrophoresis. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Product Details of C2H5NO.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Cokrtova, Katerina published the artcileEffect of background electrolyte anions on markers of electroosmotic flow in capillary electrophoresis, Formula: C2H5NO, the main research area is background electrolyte anion marker electroosmotic flow capillary electrophoresis mobility.

Abstract: Accurate knowledge of the electroosmotic flow mobility is crucial for the determination of effective electrophoretic mobilities in capillary electrophoresis. The addition of a neutral marker to the sample is a common method for electroosmotic flow mobility measurement. Nevertheless, the neutral marker can also exhibit electrophoretic mobility due to its interactions with background electrolyte constituents. In our previous study, we have shown the effect of different cations in background electrolytes with a fixed anion. In this work, the relative mobility of neutral compounds, either those commonly used as electroosmotic flow markers or their structurally related mols., was measured in the presence of various anions in the background electrolyte with sodium as a fixed cation at pH 4.5. The mobility of eight compounds, formamide, N-methylformamide, N,N-dimethylformamide, acrylamide, N,N-dimethylacrylamide, N-methylacetamide, mesityl oxide, and DMSO, was related to the mobility of thiourea. The studied anions were chloride, perchlorate, sulfate, and acetate. The results revealed a dramatic effect of perchlorate. The interaction with perchlorate strengthens significantly with the increasing number of non-polar moieties, such as Me or acryl, present in the marker mol. On the other hand, sulfate showed a very weak effect on all the studied compounds Graphic abstract: [graphic not available: see fulltext].

Monatshefte fuer Chemie published new progress about Capillary electrophoresis. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Formula: C2H5NO.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Zhang, Mengchen published the artcileControlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions, Recommanded Product: N-Methylformamide, the main research area is laminar GO membrane organic solvent.

Two-dimensional graphene oxide (GO) membranes are promising for mol.-scale separations Laminar GO membranes usually involve liquid phase fabrications in aqueous solvents, whereas their assembly behaviors in organic solvents remain unexplored. Herein, we report a simple methodol. for controlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions. We exptl. and theor. demonstrated that, governed by the competition between GO-solvent intermol. interaction and GO intramol. interaction, GO nanosheets displayed deverse disperse properties in different organic solvents, thereby determining their distinct assembly behaviors. Moreover, the membrane formation and structure and their relations to transport properties were studied through detailed investigations of laminar GO membranes assembled in selected organic solvents. The uniform and intact GO membranes built up by good solvents assistant assembly featured competitive organic solvent nanofiltration (OSN) performances. For example, the GODMSO membrane exhibited permeance of 66-76 L m-2 h-1 bar-1 of methanol and rejection of more than 95% of dyes with mol. weights >600 g mol-1, and the GODMF membrane achieved permeance of 26-32 L m-2 h-1 bar-1 of methanol and rejection of more than 95% of dyes with mol. weights >400 g mol-1. This work elucidates the property-structure-performance relationships of laminar GO membranes assembled in organic solvents, offering a straightforward paradigm for controllable assembly of laminar 2D-material membranes via facile solvents selection.

Journal of Membrane Science published new progress about Conformational transition. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Recommanded Product: N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Tsai, Shih-Yi published the artcileHydrogen-Atom-Assisted Uphill Isomerization of N-Methylformamide in Darkness, Safety of N-Methylformamide, the main research area is hydrogen atom assisted uphill isomerization methylformamide in darkness.

N-Methylformamide, HC(O)NH(CH3), is the smallest amide detected in the interstellar medium that can exist as cis and trans isomers. We performed reactions of H atoms with trans-NMF in solid para-hydrogen at 3.3 K and found that the cis-NMF isomer, which has higher energy, increased continuously in darkness, demonstrating a previously overlooked and seemingly unlikely isomerization of prebiotic mols. through H-atom tunneling reactions in the absence of light. IR spectra of radical intermediates trans-•C(O)NH(CH3) and trans-HC(O)NH(•CH2) were identified. Further H addition and H abstraction enhanced the formation of CH3NCO, HNCO, and CH2NH in the H-rich experiments These results indicate that, unlike the dual cycle of H-abstraction and H-addition channels chem. linking formamide and HNCO, the H addition to CH3NCO produced only cis-radicals that led to cis-NMF. Furthermore, H-atom-induced fragmentation by breaking the C-C bond provides links between NMF and HCNO/CH2NH. These endothermic isomerization/decomposition reactions become possible through the coupling with H + H → H2.

Journal of the American Chemical Society published new progress about Conformational transition. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Safety of N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Yin, Jiawen published the artcileCatalyst-Free Transamidation of Aromatic Amines with Formamide Derivatives and Tertiary Amides with Aliphatic Amines, Related Products of amides-buliding-blocks, the main research area is transamidation aromatic amine formamide derivative tertiary amide aliphatic amine.

A simple catalyst- and promoter-free protocol has been developed for the transamidation of weakly nucleophilic aromatic amines with formamide derivatives and low-reactivity tertiary amides with aliphatic amines. This strategy is advantageous because no catalyst or promoters are needed, no additives are required, separation and purification is easy, and the reaction is scalable. Significantly, this strategy was further applied to synthesize several pharmaceutical mols. on a gram scale, and excellent yields were achieved.

Organic Letters published new progress about Acylation (of aromatic amines). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Simmie, John M. published the artcileC2H5NO Isomers: From Acetamide to 1,2-Oxazetidine and Beyond, Recommanded Product: N-Methylformamide, the main research area is organic compound ionization potential mol structure formation enthalpy.

This work documents the properties of a number of isomers of mol. formula C2H5NO from the most stable, acetamide, through 1,2-oxazetidine and including even higher energy species largely of a dipolar nature. Only two of the isomers have been detected in emissions from the interstellar medium (ISM); possible further candidates are identified, and the likelihood of their being detectable is considered. In general, hardly any of these compounds have been discussed in the existing chem. literature, so this work represents an important contribution extending the canon of chem. bonding which can contribute to machine learning, providing a more exacting test of AI applications. The presence in the ISM of acetamide, CH3C(O)NH2, is the subject of current debate with no clear and obvious paths to its formation; it is shown that a 1,3-[H]-transfer from (E,Z)-ethanimidic acid, CH3C(OH)=NH, is feasible in spite of an energy barrier of 130 kJ mol-1. It is speculated that imidic acid can itself be formed from abundant precursors, H2O and CH3CN, in an acid-induced, water addition, autocatalytic reaction on water-ice grains. H3CCNH3CCNH+ + H2OH3CC(O+H2)=NHH3CC(OH)=NH + H3O+.

Journal of Physical Chemistry A published new progress about Adiabatic ionization potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Recommanded Product: N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Bellili, A. published the artcileSingle photon ionization of methyl isocyanide and the subsequent unimolecular decomposition of its cation: experiment and theory, Computed Properties of 123-39-7, the main research area is methyl isocyanide mol structure fragmentation reaction mass spectra.

Me isocyanide, CH3NC, is a key compound in astrochem. and astrobiol. A combined theor. and exptl. investigation of the single photon ionization of gas phase Me isocyanide and its fragmentation pathways is presented. Vacuum UV (VUV) synchrotron radiation based experiments are used to measure the threshold photoelectron photoion coincidence (TPEPICO) spectra between 10.6 and 15.5 eV. This allowed us to exptl. determine the adiabatic ionization energy (AIE) and fragment ion appearance energies (AE) of gas-phase Me isocyanide. Its AIE has been measured with a precision never achieved before. It is found to be AIEexp = 11.263 ± 0.005 eV. We observe a vibrational progression upon ionization corresponding to the population of vibrational levels of the ground state of the Me isocyanide cation. In addition, four fragment ion appearance energies (AEs) were measured to be AE (m/z 40) = 12.80 ± 0.05 eV, AE (m/z 39) = 13.70 ± 0.05, AE (m/z 15) = 13.90 ± 0.05 eV, AE (m/z 14) 13.85 ± 0.05 eV, resp. In order to interpret the exptl. data, we performed state-of-the-art computations using the explicitly correlated coupled cluster approach. We also considered the zero-point vibrational energy (ZPVE), core-valence (CV) and scalar relativistic (SR) effects. The results of theor. calculations of the AIE and AEs are in excellent agreement with the exptl. findings allowing for assignment of the fragmentations to the loss of neutral H, H2, CN and HCN upon ionization of CH3NC. The computations show that in addition to the obvious bond breakings, some of the corresponding ionic fragments result from rearrangements – upon photon absorption – either before or after electron ejection.

Physical Chemistry Chemical Physics published new progress about Adiabatic ionization potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Singh, Santosh K. published the artcileIdentification of Elusive Keto and Enol Intermediates in the Photolysis of 1,3,5-Trinitro-1,3,5-Triazinane, Recommanded Product: N-Methylformamide, the main research area is elusive keto enol intermediate photolysis trinitrotriazinane.

Enols have emerged as critical reactive intermediates in combustion processes and in fundamental mol. mass growth processes in the interstellar medium, but the elementary reaction pathways to enols in extreme environments, such as during the decomposition of mol. energetic materials, are still elusive. Here, we report on the original identification of the enol and keto isomers of oxy-s-triazine, as well as its deoxygenated derivative 1,3,5-triazine, formed in the photodecomposition processes of 1,3,5-trinitro-1,3,5-triazinane (RDX)-a mol. energetic material. The identification was facilitated by exploiting isomer-selective tunable photoionization reflectron time-of-flight mass spectrometry (PI-ReTOF-MS) in conjunction with quantum chem. calculations The present study reports the first exptl. evidence of an enol intermediate in the dissociation domain of a nitramine-based energetic material. Our investigations suggest that the enols like 1,3,5-triazine-2-ol could be the source of hydroxyl radicals, and their inclusion in the theor. models is important to understand the unprecedented chem. of explosive materials.

Journal of Physical Chemistry Letters published new progress about Adiabatic ionization potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Recommanded Product: N-Methylformamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Gans, Berenger published the artcileVUV photoionization of the CH2NC radical: adiabatic ionization energy and cationic vibrational mode wavenumber determinations, Category: amides-buliding-blocks, the main research area is isocyanomethyl preparation photoionization adiabatic ionization energy mass spectra.

The photoelectron spectroscopy of CH2NC (isocyanomethyl) radical species is investigated for the first time between 9.3 and 11.2 eV in the vicinity of the first photoionizing transition X+1A1 ← X 2B1. The experiment combines a microwave discharge flow-tube reactor to produce the radicals through the CH3NC + F → CH2NC + HF reaction, a VUV synchrotron radiation excitation, and a double imaging electron/ion coincidence spectrometer which allows the recording of mass-selected threshold photoelectron spectra. Assignment of the observed vibrational structure of the CH2NC+ cation is guided by ab initio calculations and Franck-Condon simulations. From the exptl. spectrum, the first adiabatic ionization energy of the CH2NC radical is measured as 9.439(6) eV. Fundamental wavenumbers are determined for several vibrational modes of the cation: ν̅1+(CH2 sym. stretch) = 2999(80) cm-1, ν̅2+(NC stretch) = 1925(40) cm-1, ν̅4+(H2C-N stretch) = 1193(40) cm-1, ν̅6+(CNC out-of-plane bend) = 237(50) cm-1, and ν̅8+(CH2 rock) = 1185(60) cm-1.

Physical Chemistry Chemical Physics published new progress about Adiabatic ionization potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Category: amides-buliding-blocks.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics